1-{2-[3-(oxolan-3-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 498161
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1n(c(nc1C1COCC1)CCN1C(=O)CCC1)c1cnccc1
• Canonical SMILES: O=C1CCCN1CCc1nc(nn1c1cccnc1)C1COCC1
• InChI: InChI=1S/C17H21N5O2/c23-16-4-2-8-21(16)9-5-15-19-17(13-6-10-24-12-13)20-22(15)14-3-1-7-18-11-14/h1,3,7,11,13H,2,4-6,8-10,12H2
• InChIKey: GJZFQKSHQLTKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(oxolan-3-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[5-(oxolan-3-yl)-2-(pyridin-3-yl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-pyridin-3-yl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33291486
• LogD (pH = 7.4): 0.4150112
• Log P: 0.41619173
• 摩尔折射率: 89.7926 cm^3
• 极化性: 34.420696 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.73
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5